5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H16N4O4S — CID 2921986

IUPAC5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N4O4S/c25-18-15(19(26)22-20(29)21-18)9-12-5-6-16(17(10-12)24(27)28)23-8-7-13-3-1-2-4-14(13)11-23/h1-6,9-10H,7-8,11H2,(H2,21,22,25,26,29)
InChIKeyRQEOTCITDGAHRT-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.07
Rot. Bonds3

About 5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2921986) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2921986
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N4O4S/c25-18-15(19(26)22-20(29)21-18)9-12-5-6-16(17(10-12)24(27)28)23-8-7-13-3-1-2-4-14(13)11-23/h1-6,9-10H,7-8,11H2,(H2,21,22,25,26,29)
InChIKeyRQEOTCITDGAHRT-UHFFFAOYSA-N
XLogP2.07
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2921986) is 5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RQEOTCITDGAHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c25-18-15(19(26)22-20(29)21-18)9-12-5-6-16(17(10-12)24(27)28)23-8-7-13-3-1-2-4-14(13)11-23/h1-6,9-10H,7-8,11H2,(H2,21,22,25,26,29).
What are the key properties of 5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 408.44 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2921986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).